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DOE OSTI2022

Revisiting the Hail Radar Reflectivity–Kinetic Energy Flux Relation by Combining T-Matrix and Discrete Dipole Approximation Calculations to Size Distribution Observations

The retrieval of hail kinetic energy with weather radars or its simulation in numerical models is challenging because of the shape complexity and variable density of hailstones. We combine 3D scans of individual hailstones with measurements of the particle size distributions (PSD) and T-matrix calculations to understand how hail reflectivity Z changes when approximating hailstones as spheroids, as compared to the realistic shapes obtained by 3D scanning technology. Additionally, recent terminal velocity relations are used to compare Z to the hail kinetic energy flux E ˙ . We parameterize the hail backscattering cross sections at L, S, C, and X bands as a function of size between 0.5 and 5.0 cm, matching the range of the observed PSDs. The scattering calculations use the T-matrix method for size parameters below 1.0 and the discrete dipole approximation (DDA) method otherwise. The DDA calculations are done for 48 digital models of realistic hailstones of sizes between 1 and 5 cm. The DDA cross sections are calculated for multiple orientations and averaged assuming a fully random orientation distribution to provide a single value per hailstone. The T-matrix reflectivity assuming solid ice spheres presents negligible differences to DDA results for size parameters below 1.0. Therefore, T matrix was used to fill in the gaps left by the DDA calculations. The results are mapped to the same size bins of the observed PSDs, allowing the calculation of the radar reflectivity. This is then correlated to E ˙ , allowing a potential improvement of past retrieval methods of E ˙ from Z in multiple wavelengths.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1994

Electrokinetic transport of heterogeneous particles in suspension

The Smoluchowski equation for electrophoresis predicts that the electrophoretic velocity of a particle is proportional to its zeta potential but not its size, shape, or orientation. Furthermore, the equation predicts that the rotation rate is identically zero. The Smoluchowski equation fails for heterogeneous particles (i.e., those with nonuniform zeta potentials). Recent theories and experiments show that particles with a dipole moment of zeta potential rotate into alignment with an externally applied electric field. For doublets (particles composed of two spheres) the rotation rate depends on (1) whether the spheres are rigidly rocked or freely rotating, and (2) the gap distance between the spheres. The relative configuration of two coagulated spheres is determined by the colloidal forces of the system. The goal of our research is to use measurements of electrophoretic rotation to determine the gap between two spheres of a colloidal doublet and also to determine whether or not the doublet is rigid.

Velegol, D.↗

NASA NTRS1994

Molecular Dynamics of a Water-Lipid Bilayer Interface

We present results of molecular dynamics simulations of a glycerol 1-monooleate bilayer in water. The total length of analyzed trajectories is 5ns. The calculated width of the bilayer agrees well with the experimentally measured value. The interior of the membrane is in a highly disordered fluid state. Atomic density profile, orientational and conformational distribution functions, and order parameters indicate that disorder increases toward the center of the bilayer. Analysis of out-of-plane thermal fluctuations of the bilayer surfaces occurring at the time scale of the present calculations reveals that the distribution of modes agrees with predictions of the capillary wave model. Fluctuations of both bilayer surfaces are uncorrelated, yielding Gaussian distribution of instantaneous widths of the membrane. Fluctuations of the width produce transient thinning defects in the bilayer which occasionally span almost half of the membrane. The leading mechanism of these fluctuations is the orientational and conformational motion of head groups rather than vertical motion of the whole molecules. Water considerably penetrates the head group region of the bilayer but not its hydrocarbon core. The total net excess dipole moment of the interfacial water points toward the aqueous phase, but the water polarization profile is non-monotonic. Both water and head groups significantly contribute to the surface potential across the interface. The calculated sign of the surface potential is in agreement with that from experimental measurements, but the value is markedly overestimated. The structural and electrical properties of the water-bilayer system are discussed in relation to membrane functions, in particular transport of ions and nonelectrolytes across membranes.

Wilson, Michael A.↗

DOE OSTI2020

Naphthalene‐Diimide‐Based Ionenes as Universal Interlayers for Efficient Organic Solar Cells

Abstract Self‐doping ionene polymers were efficiently synthesized by reacting functional naphthalene diimide (NDI) with 1,3‐dibromopropane ( NDI‐NI ) or trans ‐1,4‐dibromo‐2‐butene ( NDI‐CI ) via quaternization polymerization. These NDI‐based ionene polymers are universal interlayers with random molecular orientation, boosting the efficiencies of fullerene‐based, non‐fullerene‐based, and ternary organic solar cells (OSCs) over a wide range of interlayer thicknesses, with a maximum efficiency of 16.9 %. NDI‐NI showed a higher interfacial dipole (Δ), conductivity, and electron mobility than NDI‐CI , affording solar cells with higher efficiencies. These polymers proved to efficiently lower the work function ( WF ) of air‐stable metals and optimize the contact between metal electrode and organic semiconductor, highlighting their power to overcome energy barriers of electron injection and extraction processes for efficient organic electronics.

Liu, Ming↗

DOE OSTI2020

Naphthalene‐Diimide‐Based Ionenes as Universal Interlayers for Efficient Organic Solar Cells

Liu, Ming↗

NASA NTRS2002

In Situ Poling and Imidization of Amorphous Piezoelectric Polyimides

An amorphous piezoelectric polyimide containing polar functional groups has been developed using a combination of experimental and molecular modeling for potential use in high temperature applications. This amorphous polyimide, (Beta-CN)APB/ODPA, has exhibited good thermal stability and piezoelectric response at temperatures up to 150C. Density functional calculations predicted that a partially cured amic acid (open imide ring) possesses a dipole moment four times larger than the fully imidized closed ring. In situ poling and imidization of the partially cured (Beta-CN)APB/ODPA, was studied in an attempt to maximize the degree of dipolar orientation and the resultant piezoelectric response. A positive corona poling was used to minimize localized arcing during poling and to allow use of higher poling fields without dielectric breakdown. The dielectric relaxation strength, remanent polarization, and piezoelectric response were evaluated as a function of the poling profile. The partially cured, corona poled polymers exhibited higher dielectric relaxation strength (delta varepsilon), remanent polarization (Pr) and piezoelectric strain coefficient (d33) than the fully cured, conventionally poled ones.

Park, Cheol↗

NASA NTRS1992

The semiannual variation of great geomagnetic storms and the postshock Russell-Mcpherron effect preceding coronal mass ejecta

Recent results indicate that the intense southward interplanetary magnetic fields (IMFs) responsible for great storms can reside in the postshock plasma preceding the driver gas of coronal mass ejections (CMEs) as well as in the driver gas itself. It is proposed here that strong southward fields in the postshock flow result from a major increase in the Russell-McPherron polarity effect through a systematic pattern of compression and draping within the ecliptic plane. Differential compression at the shock increases the Parker spiral angle and, consequently, the azimuthal field component that projects as a southward component onto earth's dipole axis. The resulting prediction is that southward fields in the postshock plasma maximize at the spring (fall) equinox in CMEs emerging from toward (away) sectors. This pattern produces a strong semiannual variation in postshock IMF orientation and may account at least in part for the observed semiannual variation of the occurrence of great geomagnetic storms.

Crooker, N. U.↗

DOE OSTI2025

Superclustering with the Atacama Cosmology Telescope and Dark Energy Survey. II. Anisotropic Large-scale Coherence in Hot Gas, Galaxies, and Dark Matter

Statistics that capture the directional dependence of the baryon distribution in the cosmic web enable unique tests of cosmology and astrophysical feedback. We use constrained oriented stacking of thermal Sunyaev–Zel’dovich (tSZ) maps to measure the anisotropic distribution of hot gas 2.5–40 Mpc away from galaxy clusters embedded in massive filaments and superclusters. The cluster selection and orientation (at a scale of ∼15 Mpc) use Dark Energy Survey (DES) Year 3 data, while expanded tSZ maps from the Atacama Cosmology Telescope Data Release 6 enable a ∼3× more significant measurement of the extended gas compared to the technique’s proof-of-concept. Decomposing stacks into cosine multipoles of order m , we detect a dipole ( m = 1) and quadrupole ( m = 2) at 8σ–10σ, as well as evidence for m = 4 signal at up to 6σ, indicating sensitivity to late-time non-Gaussianity. We compare to Cardinal simulations with spherical gas models pasted onto dark matter halos. The fiducial tSZ data can discriminate between two models that deplete pressure differently in low-mass halos (mimicking astrophysical feedback), preferring higher average pressure in extended structures. However, uncertainty in the amount of cosmic infrared background contamination reduces the constraining power. Additionally, we apply the technique to DES galaxy density and weak lensing to study for the first time their oriented relationships with tSZ. In the tSZ-to-lensing relation, averaged on 7.5 Mpc (transverse) scales, we observe dependence on redshift but not shape or radial distance. Thus, on large scales, the superclustering of gas pressure, galaxies, and total matter is coherent in shape and extent.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Electronic structure of reduced CeO 2 (111) surfaces interacting with hydrogen as revealed through electron energy loss spectroscopy in comparison with theoretical investigations

Based on both, ab-initio cluster calculations as well as periodic density functional based loss function calculations, we have assigned the origins of the valence electron excitation regime in electron energy loss spectra of well-ordered ceria films in (111) orientation at various states of reduction as well as after exposing the reduced films to hydrogen from the gas phase (Li et al, Angew. Chem. Int. Ed., 58 (2019) 14686–14693). The explicit calculation of intensity distributions using the dipole approximation allow us to draw conclusions about the nature of oxygen vacancies, which occur upon reduction and how those interact with hydrogen to form hydride species. Herein, we also reports a brief discussion of vibrational excitations of hydrogen loaded ceria and corroborates previous interpretations, based on inelastic neutron scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Two-level systems in nucleated and non-nucleated epitaxial alpha-tantalum films

Building usefully coherent superconducting quantum processors depends on reducing losses in their constituent materials. Tantalum, like niobium, has proven utility as the primary superconducting layer within highly coherent qubits. However, unlike Nb, high temperatures are typically used to stabilize the desirable body-centered-cubic phase, α-Ta, during thin film deposition. It has long been known that a thin Nb layer permits the room-temperature nucleation of α-Ta, but here we observe the epitaxial process and present few-photon microwave loss measurements in Nb-nucleated Ta films. We compare resonators patterned from Ta films grown at high temperature (500 °C) and films nucleated at room temperature, in order to understand the impact of the crystalline order on quantum coherence. In both cases, films grew with Al 2 O 3 (001) ∥ Ta (110), indicating that the epitaxial orientation is independent of temperature and is preserved across the Nb/Ta interface. We use conventional low-power spectroscopy to measure two level system (TLS) loss as well as an electric-field bias technique to measure the effective dipole moments of TLS in the surfaces of resonators. In our measurements, Nb-nucleated Ta resonators had greater loss tangent (1.5 ± 0.1 × 10 -5 ) than non-nucleated (5 ± 1× 10 -6 ) in approximate proportion to defect densities as characterized by x-ray diffraction (0.27° vs 0.18° [110] reflection width) and electron microscopy (30 vs 70 nm domain size). Furthermore, the dependence of the loss tangent on domain size indicates that the development of more ordered Ta films is likely to lead to improvements in qubit coherence times. Moreover, low-temperature α-Ta epitaxy may enable the growth of microstate-free heterostructures, which would not withstand high temperature processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Singlet magnetism in intermetallic UGa 2 unveiled by inelastic x-ray scattering

Using high resolution tender x-ray resonant inelastic scattering and hard x-ray nonresonant inelastic scattering beyond the dipole limit we were able to detect electronic excitations in intermetallic UGa 2 that are highly atomic in nature. Analysis of the spectral lineshape reveals that the local 5⁢ƒ 2 configuration characterizes the correlated nature of this ferromagnet. The orientation and directional dependence of the spectra indicate that the ground state is made of the Γ 1 singlet and/or Γ 6 doublet symmetry. With the ordered moment in the ab plane, we infer that the magnetism originates from the higher lying Γ 6 doublet being mixed with the Γ 1 singlet due to intersite exchange, qualifying UGa 2 to be a true quantum magnet. The ability to observe atomic excitations is crucial to resolve the ongoing debate about the degree of localization versus itineracy in U intermetallics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Calibration and Localization of Optically Pumped Magnetometers Using Electromagnetic Coils

In this paper, we propose a method to estimate the position, orientation, and gain of a magnetic field sensor using a set of (large) electromagnetic coils. We apply the method for calibrating an array of optically pumped magnetometers (OPMs) for magnetoencephalography (MEG). We first measure the magnetic fields of the coils at multiple known positions using a well-calibrated triaxial magnetometer, and model these discreetly sampled fields using vector spherical harmonics (VSH) functions. We then localize and calibrate an OPM by minimizing the sum of squared errors between the model signals and the OPM responses to the coil fields. We show that by using homogeneous and first-order gradient fields, the OPM sensor parameters (gain, position, and orientation) can be obtained from a set of linear equations with pseudo-inverses of two matrices. The currents that should be applied to the coils for approximating these low-order field components can be determined based on the VSH models. Computationally simple initial estimates of the OPM sensor parameters follow. As a first test of the method, we placed a fluxgate magnetometer at multiple positions and estimated the RMS position, orientation, and gain errors of the method to be 1.0 mm, 0.2°, and 0.8%, respectively. Lastly, we calibrated a 48-channel OPM array. The accuracy of the OPM calibration was tested by using the OPM array to localize magnetic dipoles in a phantom, which resulted in an average dipole position error of 3.3 mm. The results demonstrate the feasibility of using electromagnetic coils to calibrate and localize OPMs for MEG.

47 OTHER INSTRUMENTATION↗

NASA NTRS1976

Terrestrial kilometric radiation: 2: Emission from the magnetospheric cusp and dayside magnetosheath

Measurements of the location of sources of terrestrial kilometric radiation obtained with the lunar orbiting Radio Astronomy Explorer-2 satellite have revealed a class of emission associated with the cusp and dayside magnetosheath. At frequencies near 250 kHz this emission is observed at radial distances between 2 and 20 R sub E at magnetic latitudes of 75 deg to 80 deg and is most often detected during periods of auroral activity (AE or approximately = 250) and southward orientation of the interplanetary magnetic field vertical component. During very disturbed times, the emission at the lowest frequencies ( or approximately = 200 kHz) appears to come from the dayside magnetosheath at distances or approximately = 12 R sub E. Whenever the geomagnetic dipole is tilted significantly with respect to the ecliptic pole ( or approximately = 10 deg) the cusp emission is confined to the hemisphere containing the sub solar point. The measurements also suggest that the region of cusp emission is rather narrowly confined in longitude to within + or - a few hours of the noon meridian.

Alexander, J. K.↗

NASA NTRS1986

Periodic amplitude variations in Jovian continuum radiation

An analysis of periodic variations in the amplitude of continuum radiation near 3 kHz trapped in the Jovian magnetosphere shows structure with periods near both five and ten hours. Contrary to a plausible initial idea, the continuum amplitudes are not organized by position of the observer relative to the dense plasma sheet. Instead, there seem to be preferred orientations of system III longitude with respect to the direction to the sun which account for the peaks. This implies a clock-like modulation of the continuum radiation intensity as opposed to a searchlight effect. The importance of the dipole longitude-solar wind alignment to the amplitude of the continuum radiation implies the source region of the radiation is near the magnetopause and may indirectly tie the generation of the radio waves to the clocklike modulation of energetic electron fluxes from Jupiter.

Kurth, W. S.↗

NASA NTRS1991

Structure and functions of water-membrane interfaces and their role in proto-biological evolution

Among the most important developments in proto-biological evolution was the emergence of membrane-like structures. These are formed by spontaneous association of relatively simple amphiphilic molecules that would have been readily available in the primordial environment. The resulting interfacial regions between water and nonpolar interior of the membrane have several properties which made them uniquely suitable for promoting subsequent evolution. They can (1) selectively attract organic material and mediate its transport, (2) serve as simple catalysts for chemical reactions, and (3) promote the formation of trans-membrane electrical and chemical gradients which could provide energy sources for proto-cells. Understanding the structure of interfaces, their interactions with organic molecules and molecular mechanisms of their functions is an essential step to understanding proto-biological evolution. In our computer simulation studies, we showed that the structure of water at interfaces with nonpolar media is significantly different from that in the bulk. In particular, the average surface dipole density points from the vapor to the liquid. As a result, negative ions can approach the interface more easily than positive ions. Amphiphilic molecules composed of hydrocarbon conjugated rings and polar substituents (e.g., phenol) assume at the interface rigid orientations in which polar groups are buried in water while hydrocarbon parts are located in the nonpolar environment. These orientational differences are of special interest in connection with the ability of some of these molecules to efficiently absorb photons. Flexible molecules with polar substituents often adopt at interfaces conformations different from those in the bulk aquaeous solution and in the gas phase. As a result, in many instances both specificity and kinetics of chemical reactions in which these molecules can participate is modified by the presence of surfaces. Of special interest is the mechanism by which polar molecules are transferred across interface between water and a nonpolar medium. Our recent study showed that simple ionophores bind ions by the same mechanisms as ion channels and carriers from modern cells.

Pohorille, A.↗

NASA NTRS2003

What are the Causes of the Formation of the Sub-Alfvenic Flows at the High Latitude Magnetopause

We study magnetopause crossings made by the Interball Tail spacecraft at high latitudes under various interplanetary conditions. When the IMF mostly northward the Interball Tail observes quasi steady state reconnection signatures at the high latitude magnetopause, which include a well-defined de Hoffman-Teller frame, satisfaction of stress balance (Walen relations) and D-shaped ion velocity distributions. Under variable or southward IMF the high latitude magnetopause is a tangentional discontinuity. However, in certain conditions, just after the magnetopause crossing, irrespective of the IMF orientation, decelerate magnetosheath flows are observed in the magnetosheath region adjacent to the high latitude magnetopause. This leads to formation of the region where the sub-Alfvenic flow at high latitudes exists. We suggest that in some cases the dipole tilt plays an important role in the formation of the sub-Alfvenic flows, although in some cases formation the depletion layer is responsible for observation of the sub-Alfvenic flows at the high latitude magnetopause.

Avanov, L. A.↗

NASA NTRS2022

Implementation of a Discrete Dipole Approximation Scattering Database into Community Radiative Transfer Model

The Community Radiative Transfer Model (CRTM) is a fast model that requires bulk optical properties of hydrometeors in the form of lookup tables to simulate all-sky satellite radiances. Current cloud scattering lookup tables of CRTM were generated using the Mie-Lorenz theory thus assuming spherical shapes for all frozen habits, while actual clouds contain frozen hydrometeors with different shapes. The Discrete Dipole Approximation (DDA) technique is an effective technique for simulating the optical properties of non-spherical hydrometeors in the microwave region. This paper discusses the implementation and validation of a comprehensive DDA cloud scattering database into CRTM for the microwave frequencies. The original DDA database assumes total random orientation in the calculation of single scattering properties. The mass scattering parameters required by CRTM were then computed from single scattering properties and water content dependent particle size distributions. The new lookup tables eliminate the requirement for providing the effective radius as input to CRTM by using the cloud water content for the mass dimension. A collocated dataset of short-term forecasts from Integrated Forecast System of the European Centre for Medium-Range Weather Forecasts and satellite microwave data was used for the evaluation of results. The results overall showed that the DDA lookup tables, in comparison with the Mie tables, greatly reduce the differences among simulated and observed values. The Mie lookup tables especially introduce excessive scattering for the channels operating below 90 GHz and low scattering for the channels above 90 GHz.

Discrete dipole↗

NASA NTRS1977

Terrestrial kilometric radiation. II - Emission from the magnetospheric cusp and dayside magnetosheath

Measurements of the location of sources of terrestrial kilometric radiation obtained with the lunar-orbiting Radio Astronomy Explorer 2 satellite have revealed a class of emission associated with the cusp and dayside magnetosheath. At frequencies near 250 kHz, this emission is observed at radial distances between 2 and 20 earth radii at magnetic latitudes of 75 to 80 deg and is most often detected during periods of auroral activity and southward orientation of the interplanetary magnetic-field vertical component. During very disturbed times, the emission at the lowest frequencies (below about 200 kHz) appears to come from the dayside magnetosheath at distances of at least 12 earth radii. Whenever the geomagnetic dipole is tilted significantly with respect to the ecliptic pole, the cusp emission is confined to the hemisphere containing the subsolar point. The measurements also suggest that the region of cusp emission is rather narrowly confined in longitude to within a few hours of the noon meridian.

Alexander, J. K.↗